CID 492499

(5-butyl-4,5-dihydroisoxazol-3-yl)-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C26H37NO4
SMILES
CCCCC1CC(=NO1)[C@]23C[C@@H]4[C@@H](CC[C@H]4[C@@]5([C@]2(C(=C[C@H]3C5)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C26H37NO4/c1-5-6-7-18-11-22(27-31-18)25-13-19-16(4)8-9-20(19)24(14-28)12-17(25)10-21(15(2)3)26(24,25)23(29)30/h10,14-20H,5-9,11-13H2,1-4H3,(H,29,30)/t16-,17+,18?,19-,20-,24+,25-,26+/m1/s1
InChIKey
MKMXEOIBEFRGOU-KTGFLJNYSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.27225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.27953 205.7
[M+Na]+ 450.26147 211.2
[M-H]- 426.26497 211.5
[M+NH4]+ 445.30607 228.1
[M+K]+ 466.23541 206.6
[M+H-H2O]+ 410.26951 203.1
[M+HCOO]- 472.27045 215.2
[M+CH3COO]- 486.28610 228.8
[M+Na-2H]- 448.24692 199.0
[M]+ 427.27170 208.3
[M]- 427.27280 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.